N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

C22H19F3N4O — CID 142125432

IUPACN-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCCC1N=C(Nc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2)C=C1c1ccco1
InChIInChI=1S/C22H19F3N4O/c1-3-17-16(18-5-4-10-30-18)12-20(27-17)28-19-11-13(2)26-21(29-19)14-6-8-15(9-7-14)22(23,24)25/h4-12,17H,3H2,1-2H3,(H,26,27,28,29)
InChIKeyADXRJBHBYGDOAU-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.75
Rot. Bonds4

About N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 142125432) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID142125432
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC NameN-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCCC1N=C(Nc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2)C=C1c1ccco1
InChIInChI=1S/C22H19F3N4O/c1-3-17-16(18-5-4-10-30-18)12-20(27-17)28-19-11-13(2)26-21(29-19)14-6-8-15(9-7-14)22(23,24)25/h4-12,17H,3H2,1-2H3,(H,26,27,28,29)
InChIKeyADXRJBHBYGDOAU-UHFFFAOYSA-N
XLogP5.75
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 142125432) is N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is CCC1N=C(Nc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2)C=C1c1ccco1.
What is the InChIKey of N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is ADXRJBHBYGDOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-3-17-16(18-5-4-10-30-18)12-20(27-17)28-19-11-13(2)26-21(29-19)14-6-8-15(9-7-14)22(23,24)25/h4-12,17H,3H2,1-2H3,(H,26,27,28,29).
What are the key properties of N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 412.42 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-3-(furan-2-yl)-2H-pyrrol-5-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 142125432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).